ChemFOnt: Showing chemical card for Apo-8'-carotenoic Acid (CFc000228054)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:53:38 UTC

Chemfont ID

CFc000228054

Molecule Identification

Common Name

Apo-8'-carotenoic Acid

Definition

Apo-8'-carotenoic Acid, also known as apo-8'-carotenoate, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on Apo-8'-carotenoic Acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Apo-8'-carotenoate	Generator

Chemical Formula

C₃₀H₄₀O₂

Average Molecular Weight

432.648

Monoisotopic Molecular Weight

432.302830528

IUPAC Name

2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohex-1-en-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenoic acid

Traditional Name

2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohex-1-en-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenoic acid

CAS Registry Number

Not Available

SMILES

CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C(O)=O

InChI Identifier

InChI=1S/C30H40O2/c1-23(13-8-9-14-24(2)17-11-18-27(5)29(31)32)15-10-16-25(3)20-21-28-26(4)19-12-22-30(28,6)7/h8-11,13-18,20-21H,12,19,22H2,1-7H3,(H,31,32)

InChI Key

MREKHRDVEZGVPJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Long-chain fatty acid
Branched fatty acid
Methyl-branched fatty acid
Unsaturated fatty acid
Fatty acyl
Fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.00079 g/L	ALOGPS
logP	8.17	ALOGPS
logP	7.76	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	147.7 m³·mol⁻¹	ChemAxon
Polarizability	54.88 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0248519

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74780

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Apo-8'-carotenoic Acid (CFc000228054)

MOL for CFc000228054 (Apo-8'-carotenoic Acid)

3D MOL for CFc000228054 (Apo-8'-carotenoic Acid)

3D SDF for CFc000228054 (Apo-8'-carotenoic Acid)

3D-SDF for CFc000228054 (Apo-8'-carotenoic Acid)

PDB for CFc000228054 (Apo-8'-carotenoic Acid)

3D PDB for CFc000228054 (Apo-8'-carotenoic Acid)

SMILES for CFc000228054 (Apo-8'-carotenoic Acid)

INCHI for CFc000228054 (Apo-8'-carotenoic Acid)

Structure for CFc000228054 (Apo-8'-carotenoic Acid)

3D Structure for CFc000228054 (Apo-8'-carotenoic Acid)